4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid

C28H22N4O5S — CID 138512837

About 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid

4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512837) has the molecular formula C28H22N4O5S and a molecular weight of 526.57 g/mol. Its IUPAC name is 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid
• PubChem CID: 138512837
• Molecular Formula: C28H22N4O5S
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.13
• IUPAC Name: 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid
• SMILES: COc1cc(Cn2cc(Cn3c(=O)c(OCc4ccccc4)c(C(=O)O)c4sccc43)cn2)ccc1C#N
• InChI: InChI=1S/C28H22N4O5S/c1-36-23-11-19(7-8-21(23)12-29)14-31-15-20(13-30-31)16-32-22-9-10-38-26(22)24(28(34)35)25(27(32)33)37-17-18-5-3-2-4-6-18/h2-11,13,15H,14,16-17H2,1H3,(H,34,35)
• InChIKey: YPPRQPIPRXANSS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 119.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid?

The IUPAC name of 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid (CID 138512837) is 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid.

What is the SMILES notation for 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid?

The canonical SMILES for 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid is COc1cc(Cn2cc(Cn3c(=O)c(OCc4ccccc4)c(C(=O)O)c4sccc43)cn2)ccc1C#N.

What is the InChIKey of 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid?

The InChIKey is YPPRQPIPRXANSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O5S/c1-36-23-11-19(7-8-21(23)12-29)14-31-15-20(13-30-31)16-32-22-9-10-38-26(22)24(28(34)35)25(27(32)33)37-17-18-5-3-2-4-6-18/h2-11,13,15H,14,16-17H2,1H3,(H,34,35).

What are the key properties of 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid?

4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 526.57 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).